MolNFT v1 · #19407 · protein
Crystal structure of DELTA5-3-ketosteroid isomerase from pseudomonas testosteroni in complex with equilenin
1QJG: “Crystal structure of DELTA5-3-ketosteroid isomerase from pseudomonas testosteroni in complex with equilenin”. X-ray diffraction, 2 ligands (EQU, SO4), 11 pockets (best druggability 0.81). MolNFT v1 #19407 on GenesisL1: 3D structure…
- PDB
- 1QJG
- Type
- protein
- Length
- 750 residues
- Chains
- 6
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Ketosteroid isomerase
- UniProt
- P00947
- Ligands
- EQU, SO4
- Pockets
- 11 · best druggability 0.81
Structure
x-ray diffraction · 1 distinct chain · 29% helix, 38% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D, E, F | Ketosteroid isomerase | protein | 125 | 29% helix, 38% strand | P00947 |
Ligands and binding sites
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
11 pockets found on a 1 Å grid, 10 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 293 | 0.81 | 0.91 | 45 | EQU |
| 2 | 1096 | 0.76 | 0.78 | 105 | empty |
| 3 | 54 | 0.63 | 0.94 | 18 | empty |
| 4 | 180 | 0.61 | 0.82 | 20 | EQU |
| 5 | 172 | 0.60 | 0.82 | 18 | EQU |
Interfaces
8 interfaces between chains.
- C–D · 1177 Ų buried · 18 hydrogen bonds · protein-protein
- E–F · 1160 Ų buried · 18 hydrogen bonds · protein-protein
- A–B · 1157 Ų buried · 18 hydrogen bonds · protein-protein
- B–D · 826 Ų buried · 3 hydrogen bonds · protein-protein
- B–F · 386 Ų buried · 3 hydrogen bonds · protein-protein
Compared structures
- 1QJG · Crystal structure of delta5-3-ketosteroid isomerase from Pseudomonas testosteroni in… · the same entry in another collection · chain C against C, TM-score 1.00
- P00947 · AlphaFold monomer V2.0 prediction for steroid delta-isomerase (P00947) · a predicted model of the same protein · chain A against A, TM-score 0.98
Analyse
- Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
- Every structure of UniProt P00947
- Elsewhere: RCSB PDB 1QJG · PDBe 1QJG · UniProt P00947
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